N-benzyl-2-(trifluoromethyl)pyrrolidine-1-sulfonamide

• ChemBase ID: 633071
• Molecular Formular: C12H15F3N2O2S
• Molecular Mass: 308.3199096
• Monoisotopic Mass: 308.08063339
• SMILES: S(=O)(=O)(N1C(C(F)(F)F)CCC1)NCc1ccccc1
• Canonical SMILES: FC(C1CCCN1S(=O)(=O)NCc1ccccc1)(F)F
• InChI: InChI=1S/C12H15F3N2O2S/c13-12(14,15)11-7-4-8-17(11)20(18,19)16-9-10-5-2-1-3-6-10/h1-3,5-6,11,16H,4,7-9H2
• InChIKey: GHLNHEROPYWMCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2-(trifluoromethyl)pyrrolidine-1-sulfonamide
• IUPAC Traditional name: N-benzyl-2-(trifluoromethyl)pyrrolidine-1-sulfonamide
• Synonyms: N-benzyl-2-(trifluoromethyl)pyrrolidine-1-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.355205
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8248528
• LogD (pH = 7.4): 1.8244319
• Log P: 1.8248582
• Molar Refractivity: 68.8056 cm^3
• Polarizability: 26.859253 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.3
• LOG S: -2.56
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2